1-[(1R)-1-isocyanatopropyl]-2,3,4-trimethylbenzene

C13H17NO — CID 139403044

IUPAC1-[(1R)-1-isocyanatopropyl]-2,3,4-trimethylbenzene
SMILESCC[C@@H](N=C=O)c1ccc(C)c(C)c1C
InChIInChI=1S/C13H17NO/c1-5-13(14-8-15)12-7-6-9(2)10(3)11(12)4/h6-7,13H,5H2,1-4H3/t13-/m1/s1
InChIKeyVXHXVVMZPODJQK-CYBMUJFWSA-N
MW203.28 g/mol
LogP3.40
Rot. Bonds3

About 1-[(1R)-1-isocyanatopropyl]-2,3,4-trimethylbenzene

1-[(1R)-1-isocyanatopropyl]-2,3,4-trimethylbenzene (PubChem CID 139403044) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 1-[(1R)-1-isocyanatopropyl]-2,3,4-trimethylbenzene.

Molecular Properties

Compound Name1-[(1R)-1-isocyanatopropyl]-2,3,4-trimethylbenzene
PubChem CID139403044
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name1-[(1R)-1-isocyanatopropyl]-2,3,4-trimethylbenzene
SMILESCC[C@@H](N=C=O)c1ccc(C)c(C)c1C
InChIInChI=1S/C13H17NO/c1-5-13(14-8-15)12-7-6-9(2)10(3)11(12)4/h6-7,13H,5H2,1-4H3/t13-/m1/s1
InChIKeyVXHXVVMZPODJQK-CYBMUJFWSA-N
XLogP3.40
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-isocyanatopropyl]-2,3,4-trimethylbenzene?
The IUPAC name of 1-[(1R)-1-isocyanatopropyl]-2,3,4-trimethylbenzene (CID 139403044) is 1-[(1R)-1-isocyanatopropyl]-2,3,4-trimethylbenzene.
What is the SMILES notation for 1-[(1R)-1-isocyanatopropyl]-2,3,4-trimethylbenzene?
The canonical SMILES for 1-[(1R)-1-isocyanatopropyl]-2,3,4-trimethylbenzene is CC[C@@H](N=C=O)c1ccc(C)c(C)c1C.
What is the InChIKey of 1-[(1R)-1-isocyanatopropyl]-2,3,4-trimethylbenzene?
The InChIKey is VXHXVVMZPODJQK-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H17NO/c1-5-13(14-8-15)12-7-6-9(2)10(3)11(12)4/h6-7,13H,5H2,1-4H3/t13-/m1/s1.
What are the key properties of 1-[(1R)-1-isocyanatopropyl]-2,3,4-trimethylbenzene?
1-[(1R)-1-isocyanatopropyl]-2,3,4-trimethylbenzene has a molecular weight of 203.28 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-isocyanatopropyl]-2,3,4-trimethylbenzene is sourced from PubChem (CID 139403044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).